(2E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane

C20H29NO2 — CID 171532303

IUPAC(2E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane
SMILESC=C/C=C(\C=C/C)CNCCc1ccc2c(c1)OCCO2.CC
InChIInChI=1S/C18H23NO2.C2H6/c1-3-5-16(6-4-2)14-19-10-9-15-7-8-17-18(13-15)21-12-11-20-17;1-2/h3-8,13,19H,1,9-12,14H2,2H3;1-2H3/b6-4-,16-5+;
InChIKeyHZBWGOMPGXUSDW-URQUCTHCSA-N
MW315.46 g/mol
LogP4.30
Rot. Bonds7

About (2E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane

(2E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane (PubChem CID 171532303) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (2E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane.

Molecular Properties

Compound Name(2E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane
PubChem CID171532303
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name(2E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane
SMILESC=C/C=C(\C=C/C)CNCCc1ccc2c(c1)OCCO2.CC
InChIInChI=1S/C18H23NO2.C2H6/c1-3-5-16(6-4-2)14-19-10-9-15-7-8-17-18(13-15)21-12-11-20-17;1-2/h3-8,13,19H,1,9-12,14H2,2H3;1-2H3/b6-4-,16-5+;
InChIKeyHZBWGOMPGXUSDW-URQUCTHCSA-N
XLogP4.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
CID 73010512
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414337
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
CID 60884759
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N-methyl-N-propan-2-ylacetamide
CID 28577893
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206548
6-dec-9-enyl-2,3-dihydro-1,4-benzodioxine
CID 18786561
methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate
CID 43242662
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 62312995
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-4-ylethanamine
CID 60647897
N-(2-butoxyethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 61483321
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane?
The IUPAC name of (2E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane (CID 171532303) is (2E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane.
What is the SMILES notation for (2E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane?
The canonical SMILES for (2E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane is C=C/C=C(\C=C/C)CNCCc1ccc2c(c1)OCCO2.CC.
What is the InChIKey of (2E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane?
The InChIKey is HZBWGOMPGXUSDW-URQUCTHCSA-N. The full InChI is InChI=1S/C18H23NO2.C2H6/c1-3-5-16(6-4-2)14-19-10-9-15-7-8-17-18(13-15)21-12-11-20-17;1-2/h3-8,13,19H,1,9-12,14H2,2H3;1-2H3/b6-4-,16-5+;.
What are the key properties of (2E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane?
(2E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane has a molecular weight of 315.46 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine;ethane is sourced from PubChem (CID 171532303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).